5-methylfuran-2-carbaldehyde

C6H6O2 — CID 12097

IUPAC5-methylfuran-2-carbaldehyde
SMILESCc1ccc(C=O)o1
InChIInChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChIKeyOUDFNZMQXZILJD-UHFFFAOYSA-N
MW110.11 g/mol
LogP1.40
Rot. Bonds1

About 5-methylfuran-2-carbaldehyde

5-methylfuran-2-carbaldehyde (PubChem CID 12097) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 5-methylfuran-2-carbaldehyde.

Molecular Properties

Compound Name5-methylfuran-2-carbaldehyde
PubChem CID12097
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name5-methylfuran-2-carbaldehyde
SMILESCc1ccc(C=O)o1
InChIInChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChIKeyOUDFNZMQXZILJD-UHFFFAOYSA-N
XLogP1.40
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylfuran-2-carbaldehyde?
The IUPAC name of 5-methylfuran-2-carbaldehyde (CID 12097) is 5-methylfuran-2-carbaldehyde.
What is the SMILES notation for 5-methylfuran-2-carbaldehyde?
The canonical SMILES for 5-methylfuran-2-carbaldehyde is Cc1ccc(C=O)o1.
What is the InChIKey of 5-methylfuran-2-carbaldehyde?
The InChIKey is OUDFNZMQXZILJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3.
What are the key properties of 5-methylfuran-2-carbaldehyde?
5-methylfuran-2-carbaldehyde has a molecular weight of 110.11 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylfuran-2-carbaldehyde is sourced from PubChem (CID 12097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).